BioLiP

PDB

BioLiP

PDB CCD ID:

A1JH5

Number of entries in BioLiP:

Chemical formula:

C19 H25 Cl N4 O2

InChI:

InChI=1S/C19H25ClN4O2/c1-19(2,3)18(26)24-10-8-23(9-11-24)17(25)15-12-21-16(22-15)13-4-6-14(20)7-5-13/h4,6-7,12,21-22H,5,8-11H2,1-3H3/b16-13-

InChIKey:

NKIIVXBCLGCNED-SSZFMOIBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)C(=O)N1CCN(CC1)C(=O)C2=CNC(=C3CC=C(C=C3)Cl)N2
OpenEye OEToolkits 2.0.7	CC(C)(C)C(=O)N1CCN(CC1)C(=O)C2=CN/C(=C\3/CC=C(C=C3)Cl)/N2
CACTVS 3.385	CC(C)(C)C(=O)N1CCN(CC1)C(=O)C2=CNC(N2)=C3CC=C(Cl)C=C3
CACTVS 3.385	CC(C)(C)C(=O)N1CCN(CC1)C(=O)C2=CN\C(N2)=C/3CC=C(Cl)C=C/3

Name:

1-[4-[[(2~{E})-2-(4-chloranylcyclohexa-2,4-dien-1-ylidene)-1,3-dihydroimidazol-4-yl]carbonyl]piperazin-1-yl]-2,2-dimethyl-propan-1-one

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).